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ENAMINE-ZINC04600904

 MMsINC code: MMs01550234
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1ccccc1OCCN1C(=O)C(NC1=O)(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21ClN2O3/c25-20-13-7-8-14-21(20)30-16-15-27-22(28)24(26-23(27)29,19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.21077  SlogP: 4.72027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129356  Sterimol/B1: 2.4571  Sterimol/B2: 3.62953  Sterimol/B3: 5.14677
  Sterimol/B4: 6.94162  Sterimol/L: 17.3937 
 
 Surface and Volume Properties
  Accessible surface: 592.331  Positive charged surface: 324.54  Negative charged surface: 267.791  Volume: 390.25
  Hydrophobic surface: 532.861  Hydrophilic surface: 59.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.